mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
FCI with NOS
This commit is contained in:
parent
f7d715ba6c
commit
97297f68a8
246
plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f
Normal file
246
plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f
Normal file
@ -0,0 +1,246 @@
|
|||||||
|
program fci_zmq
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k
|
||||||
|
double precision, allocatable :: pt2(:)
|
||||||
|
integer :: degree
|
||||||
|
integer :: n_det_before, to_select
|
||||||
|
double precision :: threshold_davidson_in
|
||||||
|
|
||||||
|
allocate (pt2(N_states))
|
||||||
|
|
||||||
|
double precision :: hf_energy_ref
|
||||||
|
logical :: has
|
||||||
|
double precision :: relative_error, absolute_error
|
||||||
|
integer :: N_states_p
|
||||||
|
character*(512) :: fmt
|
||||||
|
|
||||||
|
relative_error=PT2_relative_error
|
||||||
|
absolute_error=PT2_absolute_error
|
||||||
|
|
||||||
|
pt2 = -huge(1.e0)
|
||||||
|
threshold_davidson_in = threshold_davidson
|
||||||
|
threshold_davidson = threshold_davidson_in * 100.d0
|
||||||
|
SOFT_TOUCH threshold_davidson
|
||||||
|
|
||||||
|
call diagonalize_CI
|
||||||
|
call save_wavefunction
|
||||||
|
|
||||||
|
call ezfio_has_hartree_fock_energy(has)
|
||||||
|
if (has) then
|
||||||
|
call ezfio_get_hartree_fock_energy(hf_energy_ref)
|
||||||
|
else
|
||||||
|
hf_energy_ref = ref_bitmask_energy
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (N_det > N_det_max) then
|
||||||
|
psi_det = psi_det_sorted
|
||||||
|
psi_coef = psi_coef_sorted
|
||||||
|
N_det = N_det_max
|
||||||
|
soft_touch N_det psi_det psi_coef
|
||||||
|
call diagonalize_CI
|
||||||
|
call save_wavefunction
|
||||||
|
N_states_p = min(N_det,N_states)
|
||||||
|
endif
|
||||||
|
|
||||||
|
n_det_before = 0
|
||||||
|
|
||||||
|
character*(8) :: pt2_string
|
||||||
|
double precision :: correlation_energy_ratio
|
||||||
|
double precision :: threshold_selectors_save, threshold_generators_save
|
||||||
|
threshold_selectors_save = threshold_selectors
|
||||||
|
threshold_generators_save = threshold_generators
|
||||||
|
double precision :: error(N_states)
|
||||||
|
|
||||||
|
correlation_energy_ratio = 0.d0
|
||||||
|
|
||||||
|
if (.True.) then ! Avoid pre-calculation of CI_energy
|
||||||
|
do while ( &
|
||||||
|
(N_det < N_det_max) .and. &
|
||||||
|
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
|
||||||
|
(correlation_energy_ratio <= correlation_energy_ratio_max) &
|
||||||
|
)
|
||||||
|
write(*,'(A)') '--------------------------------------------------------------------------------'
|
||||||
|
|
||||||
|
|
||||||
|
if (do_pt2) then
|
||||||
|
pt2_string = ' '
|
||||||
|
pt2 = 0.d0
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 1d0
|
||||||
|
SOFT_TOUCH threshold_selectors threshold_generators
|
||||||
|
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
|
||||||
|
threshold_selectors = threshold_selectors_save
|
||||||
|
threshold_generators = threshold_generators_save
|
||||||
|
SOFT_TOUCH threshold_selectors threshold_generators
|
||||||
|
else
|
||||||
|
pt2_string = '(approx)'
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
|
||||||
|
(CI_energy(1) + pt2(1) - hf_energy_ref)
|
||||||
|
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
||||||
|
|
||||||
|
N_states_p = min(N_det,N_states)
|
||||||
|
|
||||||
|
print *, ''
|
||||||
|
print '(A,I12)', 'Summary at N_det = ', N_det
|
||||||
|
print '(A)', '-----------------------------------'
|
||||||
|
print *, ''
|
||||||
|
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
|
||||||
|
print *, ''
|
||||||
|
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
|
||||||
|
write(*,fmt) ('State',k, k=1,N_states_p)
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
|
||||||
|
write(*,fmt) '# E ', CI_energy(1:N_states_p)
|
||||||
|
if (N_states_p > 1) then
|
||||||
|
write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
|
||||||
|
write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
|
||||||
|
endif
|
||||||
|
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
|
||||||
|
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
|
||||||
|
write(*,'(A)') '#'
|
||||||
|
write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
|
||||||
|
if (N_states_p > 1) then
|
||||||
|
write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
|
||||||
|
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
|
||||||
|
write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
|
||||||
|
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
|
||||||
|
endif
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
print *, ''
|
||||||
|
|
||||||
|
print *, 'N_det = ', N_det
|
||||||
|
print *, 'N_states = ', N_states
|
||||||
|
print*, 'correlation_ratio = ', correlation_energy_ratio
|
||||||
|
|
||||||
|
do k=1, N_states_p
|
||||||
|
print*,'State ',k
|
||||||
|
print *, 'PT2 = ', pt2(k)
|
||||||
|
print *, 'E = ', CI_energy(k)
|
||||||
|
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print *, '-----'
|
||||||
|
if(N_states.gt.1)then
|
||||||
|
print *, 'Variational Energy difference (au | eV)'
|
||||||
|
do i=2, N_states_p
|
||||||
|
print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
|
||||||
|
(CI_energy(i) - CI_energy(1)) * 27.211396641308d0
|
||||||
|
enddo
|
||||||
|
print *, '-----'
|
||||||
|
print*, 'Variational + perturbative Energy difference (au | eV)'
|
||||||
|
do i=2, N_states_p
|
||||||
|
print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
|
||||||
|
(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
||||||
|
call dump_fci_iterations_value(N_det,CI_energy,pt2)
|
||||||
|
|
||||||
|
n_det_before = N_det
|
||||||
|
if (s2_eig) then
|
||||||
|
to_select = N_det/2+1
|
||||||
|
to_select = max(N_det/2+1, to_select)
|
||||||
|
to_select = min(to_select, N_det_max-n_det_before)
|
||||||
|
else
|
||||||
|
to_select = N_det
|
||||||
|
to_select = max(N_det, to_select)
|
||||||
|
to_select = min(to_select, N_det_max-n_det_before)
|
||||||
|
endif
|
||||||
|
call save_natural_mos
|
||||||
|
call map_deinit(mo_integrals_map)
|
||||||
|
FREE mo_integrals_map
|
||||||
|
PROVIDE mo_integrals_map
|
||||||
|
call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
||||||
|
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
|
||||||
|
|
||||||
|
call ZMQ_selection(to_select, pt2)
|
||||||
|
|
||||||
|
PROVIDE psi_coef
|
||||||
|
PROVIDE psi_det
|
||||||
|
PROVIDE psi_det_sorted
|
||||||
|
|
||||||
|
if (N_det >= N_det_max) then
|
||||||
|
threshold_davidson = threshold_davidson_in
|
||||||
|
end if
|
||||||
|
call diagonalize_CI
|
||||||
|
call save_wavefunction
|
||||||
|
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (N_det < N_det_max) then
|
||||||
|
threshold_davidson = threshold_davidson_in
|
||||||
|
call diagonalize_CI
|
||||||
|
call save_wavefunction
|
||||||
|
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||||
|
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (do_pt2) then
|
||||||
|
pt2 = 0.d0
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 1d0
|
||||||
|
SOFT_TOUCH threshold_selectors threshold_generators
|
||||||
|
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
|
||||||
|
threshold_selectors = threshold_selectors_save
|
||||||
|
threshold_generators = threshold_generators_save
|
||||||
|
SOFT_TOUCH threshold_selectors threshold_generators
|
||||||
|
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||||
|
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
|
||||||
|
endif
|
||||||
|
print *, 'N_det = ', N_det
|
||||||
|
print *, 'N_states = ', N_states
|
||||||
|
print*, 'correlation_ratio = ', correlation_energy_ratio
|
||||||
|
|
||||||
|
|
||||||
|
call dump_fci_iterations_value(N_det,CI_energy,pt2)
|
||||||
|
|
||||||
|
print *, ''
|
||||||
|
print '(A,I12)', 'Summary at N_det = ', N_det
|
||||||
|
print '(A)', '-----------------------------------'
|
||||||
|
print *, ''
|
||||||
|
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
|
||||||
|
print *, ''
|
||||||
|
|
||||||
|
|
||||||
|
N_states_p = min(N_det,N_states)
|
||||||
|
print *, ''
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
|
||||||
|
write(*,fmt) ('State',k, k=1,N_states_p)
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
|
||||||
|
write(*,fmt) '# E ', CI_energy(1:N_states_p)
|
||||||
|
if (N_states_p > 1) then
|
||||||
|
write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
|
||||||
|
write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
|
||||||
|
endif
|
||||||
|
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
|
||||||
|
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
|
||||||
|
write(*,'(A)') '#'
|
||||||
|
write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
|
||||||
|
if (N_states_p > 1) then
|
||||||
|
write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
|
||||||
|
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
|
||||||
|
write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
|
||||||
|
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
|
||||||
|
endif
|
||||||
|
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
|
||||||
|
write(*,fmt)
|
||||||
|
print *, ''
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
@ -517,6 +517,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_mo_label(mo_label)
|
||||||
|
|
||||||
allocate (psi_det_save(N_int,2,ndet))
|
allocate (psi_det_save(N_int,2,ndet))
|
||||||
|
!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int)
|
||||||
do i=1,ndet
|
do i=1,ndet
|
||||||
do j=1,2
|
do j=1,2
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
@ -524,6 +525,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||||
deallocate (psi_det_save)
|
deallocate (psi_det_save)
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user